N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide

C14H20N2O4 — CID 114344226

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H20N2O4/c1-3-9(2)16-12(18)7-8-15-14(20)10-5-4-6-11(17)13(10)19/h4-6,9,17,19H,3,7-8H2,1-2H3,(H,15,20)(H,16,18)
InChIKeyPXBJOSCWABZZAF-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.13
Rot. Bonds6

About N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide (PubChem CID 114344226) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
PubChem CID114344226
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide
SMILESCCC(C)NC(=O)CCNC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H20N2O4/c1-3-9(2)16-12(18)7-8-15-14(20)10-5-4-6-11(17)13(10)19/h4-6,9,17,19H,3,7-8H2,1-2H3,(H,15,20)(H,16,18)
InChIKeyPXBJOSCWABZZAF-UHFFFAOYSA-N
XLogP1.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-2-fluoro-3-methylbenzamide
CID 80718445
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-iodobenzamide
CID 61150251
3-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 61140590
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-fluoro-2-(methylamino)benzamide
CID 62662116
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-hydrazinylpyridine-3-carboxamide
CID 62242210
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191435
3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
CID 114343241
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-hydroxy-4-iodobenzamide
CID 104627763
2-hydroxy-3-methoxy-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115670745
3-[[2-(2-aminophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 61140780
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-phenoxybenzamide
CID 60552825
5-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methoxybenzamide
CID 61138881

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide (CID 114344226) is N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide is CCC(C)NC(=O)CCNC(=O)c1cccc(O)c1O.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide?
The InChIKey is PXBJOSCWABZZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-9(2)16-12(18)7-8-15-14(20)10-5-4-6-11(17)13(10)19/h4-6,9,17,19H,3,7-8H2,1-2H3,(H,15,20)(H,16,18).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide has a molecular weight of 280.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 114344226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).